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PDB code 2F6T

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13433
PNG
(N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamo...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)OC(C)(C)C |r|
Show InChI InChI=1/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/s2
PDB
MMDB

B.MOAD
DrugBank
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MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
DrugBank
PDB
Article
PubMed
2.40E+4 -26.1n/an/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13433
PNG
(N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamo...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)OC(C)(C)C |r|
Show InChI InChI=1/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/s2
PDB
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B.MOAD
DrugBank
GoogleScholar
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MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
DrugBank
PDB
Article
PubMed
n/an/a 4.25E+4n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 6 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13444
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8k | ammonium ...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/p-1/t17-/s2
PDB
MMDB

B.MOAD
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 3.70E+4n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13431
PNG
(CHEMBL204336 | N-{4-[(2S)-2-{[(tert-butoxy)carbony...)
Show SMILES CNC(=O)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1/C15H23N3O6S/c1-15(2,3)24-14(20)17-12(13(19)16-4)9-10-5-7-11(8-6-10)18-25(21,22)23/h5-8,12,18H,9H2,1-4H3,(H,16,19)(H,17,20)(H,21,22,23)/t12-/s2
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/a 3.96E+4n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)

More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13431
PNG
(CHEMBL204336 | N-{4-[(2S)-2-{[(tert-butoxy)carbony...)
Show SMILES CNC(=O)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1/C15H23N3O6S/c1-15(2,3)24-14(20)17-12(13(19)16-4)9-10-5-7-11(8-6-10)18-25(21,22)23/h5-8,12,18H,9H2,1-4H3,(H,16,19)(H,17,20)(H,21,22,23)/t12-/s2
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 3.96E+4n/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem Lett 16: 4252-6 (2006)

More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13449
PNG
(N-[(3S)-2-[(tert-butoxy)carbonyl]-3-[(2-phenylethy...)
Show SMILES CC(C)(C)OC(=O)N1Cc2cc(NS(O)(=O)=O)ccc2C[C@H]1C(=O)NCCc1ccccc1 |r|
Show InChI InChI=1/C23H29N3O6S/c1-23(2,3)32-22(28)26-15-18-13-19(25-33(29,30)31)10-9-17(18)14-20(26)21(27)24-12-11-16-7-5-4-6-8-16/h4-10,13,20,25H,11-12,14-15H2,1-3H3,(H,24,27)(H,29,30,31)/t20-/s2
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 5.14E+4n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13448
PNG
(N-[(3S)-3-(benzylcarbamoyl)-2-[(tert-butoxy)carbon...)
Show SMILES CC(C)(C)OC(=O)N1Cc2cc(NS(O)(=O)=O)ccc2C[C@H]1C(=O)NCc1ccccc1 |r|
Show InChI InChI=1/C22H27N3O6S/c1-22(2,3)31-21(27)25-14-17-11-18(24-32(28,29)30)10-9-16(17)12-19(25)20(26)23-13-15-7-5-4-6-8-15/h4-11,19,24H,12-14H2,1-3H3,(H,23,26)(H,28,29,30)/t19-/s2
PDB
MMDB

B.MOAD
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.20E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)

  (298/298 = 100%)
(Homo sapiens (human))
BDBM13440
PNG
(Tetrahydroisoquinoline (TIQ) deriv. 8g | ammonium ...)
Show SMILES CNC(=O)[C@H]1Cc2ccc(NS([O-])(=O)=O)cc2CN1C(=O)OC(C)(C)C |r|
Show InChI InChI=1/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/p-1/t13-/s2
PDB
MMDB

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DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

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AffyNet 
Article
PubMed
n/an/a 1.35E+5n/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output